CID 15372481

Schembl2686128

Structural Information

Molecular Formula
C21H18O12
SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI
InChI=1S/C21H18O12/c22-8-4-10(24)15-11(25)6-12(31-14(15)5-8)7-1-2-9(23)13(3-7)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1
InChIKey
JDOFZOKGCYYUER-DAZJWRSOSA-N
Compound name
(2S,3S,4S,5R)-6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

43
Patents

462.07983 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.08711 202.6
[M+Na]+ 485.06905 213.3
[M+NH4]+ 480.11365 203.9
[M+K]+ 501.04299 213.5
[M-H]- 461.07255 205.3
[M+Na-2H]- 483.05450 202.0
[M]+ 462.07928 204.4
[M]- 462.08038 204.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe